[(1S,2Z)-2-[[2-amino-6-(prop-2-ynylamino)purin-9-yl]methylidene]cyclopropyl]methanol

C13H14N6O — CID 3006038

IUPAC[(1S,2Z)-2-[[2-amino-6-(prop-2-ynylamino)purin-9-yl]methylidene]cyclopropyl]methanol
SMILESC#CCNc1nc(N)nc2c1ncn2/C=C1/C[C@@H]1CO
InChIInChI=1S/C13H14N6O/c1-2-3-15-11-10-12(18-13(14)17-11)19(7-16-10)5-8-4-9(8)6-20/h1,5,7,9,20H,3-4,6H2,(H3,14,15,17,18)/b8-5-/t9-/m1/s1
InChIKeyRCWPTQJLPZIIAH-BZJXQOFCSA-N
MW270.30 g/mol
LogP0.31
Rot. Bonds4

About [(1S,2Z)-2-[[2-amino-6-(prop-2-ynylamino)purin-9-yl]methylidene]cyclopropyl]methanol

[(1S,2Z)-2-[[2-amino-6-(prop-2-ynylamino)purin-9-yl]methylidene]cyclopropyl]methanol (PubChem CID 3006038) has the molecular formula C13H14N6O and a molecular weight of 270.30 g/mol. Its IUPAC name is [(1S,2Z)-2-[[2-amino-6-(prop-2-ynylamino)purin-9-yl]methylidene]cyclopropyl]methanol.

Molecular Properties

Compound Name[(1S,2Z)-2-[[2-amino-6-(prop-2-ynylamino)purin-9-yl]methylidene]cyclopropyl]methanol
PubChem CID3006038
Molecular FormulaC13H14N6O
Molecular Weight270.30 g/mol
Exact Mass270.12
IUPAC Name[(1S,2Z)-2-[[2-amino-6-(prop-2-ynylamino)purin-9-yl]methylidene]cyclopropyl]methanol
SMILESC#CCNc1nc(N)nc2c1ncn2/C=C1/C[C@@H]1CO
InChIInChI=1S/C13H14N6O/c1-2-3-15-11-10-12(18-13(14)17-11)19(7-16-10)5-8-4-9(8)6-20/h1,5,7,9,20H,3-4,6H2,(H3,14,15,17,18)/b8-5-/t9-/m1/s1
InChIKeyRCWPTQJLPZIIAH-BZJXQOFCSA-N
XLogP0.31
TPSA101.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Abacavir
CID 441300
Epzicom
CID 469584
4-(2-Amino-6-(cyclopropylamino)-9H-purin-9-yl)-2-cyclopentene-1-methanol
CID 1971
[(1S,4S)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol
CID 5742631
3-(6-Amino-9H-purin-9-yl)propan-1-ol
CID 12486289
(Z)-(2-((6-Amino-9H-purin-9-yl)methylene)cyclopropyl)methanol
CID 6312482
9-(4-Hydroxy-2-butyn)-adenine
CID 451935
[2-(6-Allylamino-2-amino-purin-9-ylmethylene)-cyclopropyl]-methanol
CID 3006037
{2-[2-Amino-6-(cyclopropylmethyl-amino)-purin-9-ylmethylene]-cyclopropyl}-methanol
CID 3006043
(Z)-2,6-Diamino-9-{[2,2-bis(hydroxymethyl)cyclopropylidene]methyl}purine
CID 3006682
[(2Z)-2-[(2-amino-6-fluoro-purin-9-yl)methylene]-1-(hydroxymethyl)cyclopropyl]methanol
CID 10422963
(E)-2-Amino-6-cyclopropylamino-9-{[2,2-bis(hydroxymethyl)cyclopropylidene]methyl}purine
CID 11174144

Frequently Asked Questions

What is the IUPAC name of [(1S,2Z)-2-[[2-amino-6-(prop-2-ynylamino)purin-9-yl]methylidene]cyclopropyl]methanol?
The IUPAC name of [(1S,2Z)-2-[[2-amino-6-(prop-2-ynylamino)purin-9-yl]methylidene]cyclopropyl]methanol (CID 3006038) is [(1S,2Z)-2-[[2-amino-6-(prop-2-ynylamino)purin-9-yl]methylidene]cyclopropyl]methanol.
What is the SMILES notation for [(1S,2Z)-2-[[2-amino-6-(prop-2-ynylamino)purin-9-yl]methylidene]cyclopropyl]methanol?
The canonical SMILES for [(1S,2Z)-2-[[2-amino-6-(prop-2-ynylamino)purin-9-yl]methylidene]cyclopropyl]methanol is C#CCNc1nc(N)nc2c1ncn2/C=C1/C[C@@H]1CO.
What is the InChIKey of [(1S,2Z)-2-[[2-amino-6-(prop-2-ynylamino)purin-9-yl]methylidene]cyclopropyl]methanol?
The InChIKey is RCWPTQJLPZIIAH-BZJXQOFCSA-N. The full InChI is InChI=1S/C13H14N6O/c1-2-3-15-11-10-12(18-13(14)17-11)19(7-16-10)5-8-4-9(8)6-20/h1,5,7,9,20H,3-4,6H2,(H3,14,15,17,18)/b8-5-/t9-/m1/s1.
What are the key properties of [(1S,2Z)-2-[[2-amino-6-(prop-2-ynylamino)purin-9-yl]methylidene]cyclopropyl]methanol?
[(1S,2Z)-2-[[2-amino-6-(prop-2-ynylamino)purin-9-yl]methylidene]cyclopropyl]methanol has a molecular weight of 270.30 g/mol, XLogP of 0.31, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2Z)-2-[[2-amino-6-(prop-2-ynylamino)purin-9-yl]methylidene]cyclopropyl]methanol is sourced from PubChem (CID 3006038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).